4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate

C18H19FN3O4S- — CID 9076361

IUPAC4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate
SMILESC/C(=N/Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C18H20FN3O4S/c1-13(21-22-16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)27(25,26)20-12-2-3-18(23)24/h4-11,20,22H,2-3,12H2,1H3,(H,23,24)/p-1/b21-13-
InChIKeyBQXATDFSFVOPKR-BKUYFWCQSA-M
MW392.43 g/mol
LogP1.47
Rot. Bonds9

About 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate

4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate (PubChem CID 9076361) has the molecular formula C18H19FN3O4S- and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate
PubChem CID9076361
Molecular FormulaC18H19FN3O4S-
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate
SMILESC/C(=N/Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C18H20FN3O4S/c1-13(21-22-16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)27(25,26)20-12-2-3-18(23)24/h4-11,20,22H,2-3,12H2,1H3,(H,23,24)/p-1/b21-13-
InChIKeyBQXATDFSFVOPKR-BKUYFWCQSA-M
XLogP1.47
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 9012893
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9012894
4-[(4-acetamidophenyl)sulfonylamino]butanoate
CID 2385404
4-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]benzoate
CID 7761403
4-(3-carboxylatopropylsulfamoyl)benzoate
CID 2141978
4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 7950665
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 24635402
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
N-[4-(diethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 24640292
4-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)butanamide
CID 9411896
4-[(4-fluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 55102556

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate?
The IUPAC name of 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate (CID 9076361) is 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate?
The canonical SMILES for 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate is C/C(=N/Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1.
What is the InChIKey of 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate?
The InChIKey is BQXATDFSFVOPKR-BKUYFWCQSA-M. The full InChI is InChI=1S/C18H20FN3O4S/c1-13(21-22-16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)27(25,26)20-12-2-3-18(23)24/h4-11,20,22H,2-3,12H2,1H3,(H,23,24)/p-1/b21-13-.
What are the key properties of 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate?
4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate has a molecular weight of 392.43 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 9076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).